3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole

C20H25F3N2O5S2 — CID 126744537

IUPAC3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC(C)CS(=O)(=O)c1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)[nH]n1
InChIInChI=1S/C20H25F3N2O5S2/c1-13(2)12-31(26,27)18-10-16(24-25-18)17-11-19(3,7-8-30-17)32(28,29)15-6-4-5-14(9-15)20(21,22)23/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3,(H,24,25)
InChIKeyXWGNAVXGWYJXOG-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.94
Rot. Bonds6

About 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole

3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (PubChem CID 126744537) has the molecular formula C20H25F3N2O5S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
PubChem CID126744537
Molecular FormulaC20H25F3N2O5S2
Molecular Weight494.56 g/mol
Exact Mass494.12
IUPAC Name3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC(C)CS(=O)(=O)c1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)[nH]n1
InChIInChI=1S/C20H25F3N2O5S2/c1-13(2)12-31(26,27)18-10-16(24-25-18)17-11-19(3,7-8-30-17)32(28,29)15-6-4-5-14(9-15)20(21,22)23/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3,(H,24,25)
InChIKeyXWGNAVXGWYJXOG-UHFFFAOYSA-N
XLogP3.94
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
CID 126744560
2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126750492
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The IUPAC name of 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (CID 126744537) is 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.
What is the SMILES notation for 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The canonical SMILES for 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole is CC(C)CS(=O)(=O)c1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)[nH]n1.
What is the InChIKey of 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The InChIKey is XWGNAVXGWYJXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O5S2/c1-13(2)12-31(26,27)18-10-16(24-25-18)17-11-19(3,7-8-30-17)32(28,29)15-6-4-5-14(9-15)20(21,22)23/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3,(H,24,25).
What are the key properties of 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole has a molecular weight of 494.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole is sourced from PubChem (CID 126744537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).